[Wien] Segmentation Fault in lapw0

[Sam Leitch]

I keep getting a "Segmentation Fault" in lapw0

I've compiled using intel fortran compiler 8.0 and mkl 7.0
(I've tried mkl 6.1, and ifc 7.1, but ifc 7.1 won't work with libc2.3)

It doesn't happen for all structures, but it has happened on more than one.
I have been able to compile the example structures and a simple Si crystal.

Here's an example struct file (Created using w2web StructGen):

b-Si3N4                                                                        

H   LATTICE,NONEQUIV.ATOMS:  
3176_P63/m                                       
MODE OF CALC=RELA 
unit=ang                                                    
 14.375152 14.375152  5.500995 90.000000 
90.000000120.000000                  
ATOM  -1: X=0.17400000 Y=0.76600000 Z=0.75000000
          MULT= 6          ISPLIT= 8
      -1: X=0.82600000 Y=0.23400000 Z=0.25000000
      -1: X=0.40800000 Y=0.17400000 Z=0.25000000
      -1: X=0.59200000 Y=0.82600000 Z=0.75000000
      -1: X=0.23400000 Y=0.40800000 Z=0.75000000
      -1: X=0.76600000 Y=0.59200000 Z=0.25000000
Si1        NPT=  781  R0=0.00010000 RMT=    1.8000   Z: 
14.0                  
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.32100000 Y=0.02500000 Z=0.75000000
          MULT= 6          ISPLIT= 8
      -2: X=0.67900000 Y=0.97500000 Z=0.25000000
      -2: X=0.29600000 Y=0.32100000 Z=0.25000000
      -2: X=0.70400000 Y=0.67900000 Z=0.75000000
      -2: X=0.97500000 Y=0.29600000 Z=0.75000000
      -2: X=0.02500000 Y=0.70400000 Z=0.25000000
N 1        NPT=  781  R0=0.00003000 RMT=    1.4000   Z:  
7.0                  
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.33333333 Y=0.66666667 Z=0.75000000
          MULT= 2          ISPLIT= 4
      -3: X=0.66666667 Y=0.33333333 Z=0.25000000
N 2        NPT=  781  R0=0.00003000 RMT=    1.4000   Z:  
7.0                  
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
  12      NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.0000000
 0 1 0 0.0000000
 0 0 1 0.0000000
       1
 0-1 0 0.0000000
 1-1 0 0.0000000
 0 0 1 0.0000000
       2
-1 1 0 0.0000000
-1 0 0 0.0000000
 0 0 1 0.0000000
       3
-1 0 0 0.0000000
 0-1 0 0.0000000
 0 0 1 0.5000000
       4
 0 1 0 0.0000000
-1 1 0 0.0000000
 0 0 1 0.5000000
       5
 1-1 0 0.0000000
 1 0 0 0.0000000
 0 0 1 0.5000000
       6
-1 0 0 0.0000000
 0-1 0 0.0000000
 0 0-1 0.0000000
       7
 0 1 0 0.0000000
-1 1 0 0.0000000
 0 0-1 0.0000000
       8
 1-1 0 0.0000000
 1 0 0 0.0000000
 0 0-1 0.0000000
       9
 1 0 0 0.0000000
 0 1 0 0.0000000
 0 0-1 0.5000000
      10
 0-1 0 0.0000000
 1-1 0 0.0000000
 0 0-1 0.5000000
      11
-1 1 0 0.0000000
-1 0 0 0.0000000
 0 0-1 0.5000000
      12

-- 
Sam Leitch
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Graduate Student
Department of Physics and Engineering Physics
University of Saskatchewan
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